1-{2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase ID: 589917
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C14H19N3O3/c1-20-12-3-2-5-16(14(12)19)9-13(18)17-6-4-10-7-15-8-11(10)17/h2-3,5,10-11,15H,4,6-9H2,1H3/t10-,11+/m0/s1
• InChIKey: NZLYSGREXNWDIY-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• Synonyms: 1-{2-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.242172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.419505
• LogD (pH = 7.4): -4.0340514
• Log P: -1.185477
• Molar Refractivity: 75.3366 cm^3
• Polarizability: 28.51744 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.75
• LOG S: -1.89
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 3